Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.585 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density7.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.738 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LiF (mp-1138) | <1 0 0> | <0 0 1> | 146.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 214.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 328.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 273.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 92.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 216.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 285.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 216.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 237.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 292.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 245.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 276.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 153.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 92.0 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 273.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 91.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 146.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 285.5 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 43.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 164.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 142.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 164.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 337.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 214.7 |
Te2Mo (mp-602) | <1 1 0> | <1 1 1> | 94.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 91.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 18.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 122.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 91.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 141.2 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 235.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 153.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 130.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 321.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 146.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 237.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 276.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 109.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 214.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 184.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 142.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 255.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 54.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 173.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 219.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 164.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 200.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 164.3 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 1> | 235.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
123 | 41 | 50 | 0 | 0 | 0 |
41 | 123 | 50 | 0 | 0 | 0 |
50 | 50 | 82 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11 | -1.2 | -6 | 0 | 0 | 0 |
-1.2 | 11 | -6 | 0 | 0 | 0 |
-6 | -6 | 19.4 | 0 | 0 | 0 |
0 | 0 | 0 | 40.6 | 0 | 0 |
0 | 0 | 0 | 0 | 40.6 | 0 |
0 | 0 | 0 | 0 | 0 | 21.2 |
Shear Modulus GV32 GPa |
Bulk Modulus KV68 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR66 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH67 GPa |
Elastic Anisotropy0.58 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
EuClO (mp-542757) | 0.0917 | 0.000 | 3 |
SmClO (mp-27823) | 0.0826 | 0.000 | 3 |
PrClO (mp-27984) | 0.0807 | 0.000 | 3 |
LaClO (mp-23025) | 0.0409 | 0.000 | 3 |
NdClO (mp-23058) | 0.0709 | 0.000 | 3 |
K2LiAlP2 (mp-6450) | 0.5344 | 0.000 | 4 |
Na2LiAlP2 (mp-9719) | 0.5249 | 0.000 | 4 |
K2LiGaAs2 (mp-9703) | 0.4831 | 0.000 | 4 |
K2NaInP2 (mp-21511) | 0.5133 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.4900 | 0.000 | 4 |
SrAl2 (mp-1071777) | 0.5403 | 0.013 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ac Cl O |
Final Energy/Atom-6.7920 eV |
Corrected Energy-42.1564 eV
-42.1564 eV = -40.7518 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)